Information card for entry 4117987

Structure parameters

• Formula: C64 H42 B Cu F24 N4
• Calculated formula: C64 H42 B Cu F24 N4
• SMILES: [Cu]1([n]2c(ccc3c2c2[n]1c(ccc2cc3)C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Exceptionally Long-Lived Luminescence from [Cu(I)(isocyanide)2(phen)]+ Complexes in Nanoporous Crystals Enables Remarkable Oxygen Gas Sensing
• Authors of publication: Conor S. Smith; Kent R. Mann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8786 - 8789
• a: 12.0642 ± 0.0012 Å
• b: 14.1822 ± 0.0014 Å
• c: 19.0245 ± 0.0019 Å
• α: 85.522 ± 0.002°
• β: 77.811 ± 0.002°
• γ: 80.666 ± 0.002°
• Cell volume: 3136.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No